3-(4-chlorophenyl)-4-(3-fluoropyridin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 681949
• 分子式: C17H12ClFN4O
• 平均质量: 342.7547832
• 单一同位素质量: 342.06836692
• SMILES: c12c(NC(=O)CC2c2c(F)cncc2)[nH]nc1c1ccc(cc1)Cl
• Canonical SMILES: O=C1CC(c2ccncc2F)c2c(N1)[nH]nc2c1ccc(cc1)Cl
• InChI: InChI=1S/C17H12ClFN4O/c18-10-3-1-9(2-4-10)16-15-12(11-5-6-20-8-13(11)19)7-14(24)21-17(15)23-22-16/h1-6,8,12H,7H2,(H2,21,22,23,24)
• InChIKey: YVKVILGSPQRLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-4-(3-fluoropyridin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-(4-chlorophenyl)-4-(3-fluoropyridin-4-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-(4-chlorophenyl)-4-(3-fluoropyridin-4-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 10.617449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.892467
• LogD (pH = 7.4): 2.8928025
• Log P: 2.893067
• 摩尔折射率: 89.3987 cm^3
• 极化性: 34.310513 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2